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S1C2
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Geometric Data calculated at MP3=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/6-31+G**
| | hartrees |
| Energy at 0K | -260.377898 |
| Energy at 298.15K | -260.382976 |
| HF Energy | -259.653310 |
| Nuclear repulsion energy | 127.497695 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3645 |
3396 |
41.00 |
|
|
|
| 2 |
A' |
1682 |
1567 |
73.73 |
|
|
|
| 3 |
A' |
1491 |
1389 |
219.72 |
|
|
|
| 4 |
A' |
1077 |
1003 |
15.72 |
|
|
|
| 5 |
A' |
843 |
786 |
191.24 |
|
|
|
| 6 |
A' |
746 |
695 |
88.81 |
|
|
|
| 7 |
A' |
674 |
628 |
73.26 |
|
|
|
| 8 |
A" |
3782 |
3523 |
63.66 |
|
|
|
| 9 |
A" |
1797 |
1674 |
471.48 |
|
|
|
| 10 |
A" |
1297 |
1208 |
67.63 |
|
|
|
| 11 |
A" |
584 |
544 |
0.90 |
|
|
|
| 12 |
A" |
419 |
390 |
31.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9018.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8401.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.081 |
-1.243 |
0.000 |
| N2 |
0.003 |
0.140 |
0.000 |
| O3 |
0.003 |
0.683 |
1.091 |
| O4 |
0.003 |
0.683 |
-1.091 |
| H5 |
-0.322 |
-1.600 |
-0.853 |
| H6 |
-0.322 |
-1.600 |
0.853 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3849 | 2.2151 | 2.2151 | 1.0086 | 1.0086 |
N2 | 1.3849 | | 1.2191 | 1.2191 | 1.9647 | 1.9647 | O3 | 2.2151 | 1.2191 | | 2.1827 | 3.0163 | 2.3185 | O4 | 2.2151 | 1.2191 | 2.1827 | | 2.3185 | 3.0163 | H5 | 1.0086 | 1.9647 | 3.0163 | 2.3185 | | 1.7055 | H6 | 1.0086 | 1.9647 | 2.3185 | 3.0163 | 1.7055 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.420 |
|
N1 |
N2 |
O4 |
116.420 |
| N2 |
N1 |
H5 |
109.334 |
|
N2 |
N1 |
H6 |
109.334 |
| O3 |
N2 |
O4 |
127.071 |
|
H5 |
N1 |
H6 |
115.449 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability